BranchCoef2.hh

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// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file protocols/branch_angle/BranchCoef2.hh
/// @brief definition/implementation of BranchCoef2 class and methods
/// @author Colin A. Smith (colin.smith@ucsf.edu)


#ifndef INCLUDED_protocols_branch_angle_BranchCoef2_hh
#define INCLUDED_protocols_branch_angle_BranchCoef2_hh

#include <protocols/branch_angle/BranchCoef2.fwd.hh>

// Protocols Headers
#include <protocols/branch_angle/BranchCoef1.hh>

// Core Headers
#include <core/types.hh>

namespace protocols {
namespace branch_angle {

/// @brief
/// a class to store coefficients for branching angle optimization around a
/// single atom atom with three bonded neighbors
class BranchCoef2 : public BranchCoef1 {

public:

BranchCoef2(
    core::Real overall_Ktheta,
    core::Real overall_theta0,
    core::Real overall_energy0,
    core::Real b1_torsion_offset_A,
    core::Real b1_torsion_offset_B,
    core::Real b1_torsion_offset_C,
    core::Real b1_bond_angle_A,
    core::Real b1_bond_angle_B,
    core::Real b1_bond_angle_C,
    core::Real b2_torsion_offset_A,
    core::Real b2_torsion_offset_B,
    core::Real b2_torsion_offset_C,
    core::Real b2_bond_angle_A,
    core::Real b2_bond_angle_B,
    core::Real b2_bond_angle_C
  ):
    BranchCoef1(
      overall_Ktheta,
      overall_theta0,
      overall_energy0,
      b1_torsion_offset_A,
      b1_torsion_offset_B,
      b1_torsion_offset_C,
      b1_bond_angle_A,
      b1_bond_angle_B,
      b1_bond_angle_C
    ),
    b2_torsion_offset_A_(b2_torsion_offset_A),
    b2_torsion_offset_B_(b2_torsion_offset_B),
    b2_torsion_offset_C_(b2_torsion_offset_C),
    b2_bond_angle_A_(b2_bond_angle_A),
    b2_bond_angle_B_(b2_bond_angle_B),
    b2_bond_angle_C_(b2_bond_angle_C)
  {}

  /// @brief get branching atom 2 torsion offset A coefficient (angle^0)
  core::Real
  b2_torsion_offset_A() const
  {
    return b2_torsion_offset_A_;
  }

  /// @brief get branching atom 2 torsion offset B coefficient (angle^1)
  core::Real
  b2_torsion_offset_B() const
  {
    return b2_torsion_offset_B_;
  }

  /// @brief get branching atom 2 torsion offset C coefficient (angle^2)
  core::Real
  b2_torsion_offset_C() const
  {
    return b2_torsion_offset_C_;
  }

  /// @brief get branching atom 2 bond angle A coefficient (angle^0)
  core::Real
  b2_bond_angle_A() const
  {
    return b2_bond_angle_A_;
  }

  /// @brief get branching atom 2 bond angle B coefficient (angle^1)
  core::Real
  b2_bond_angle_B() const
  {
    return b2_bond_angle_B_;
  }

  /// @brief get branching atom 2 bond angle C coefficient (angle^2)
  core::Real
  b2_bond_angle_C() const
  {
    return b2_bond_angle_C_;
  }

  /// @brief calculate single branching angles for a main chain bond angle
  void
  evaluate(
    core::Real const m2_bond_angle,
    core::Real & b1_torsion_offset,
    core::Real & b1_bond_angle,
    core::Real & b2_torsion_offset,
    core::Real & b2_bond_angle
  ) const
  {
    evaluate(m2_bond_angle, b1_torsion_offset, b1_bond_angle);

    b2_torsion_offset = b2_torsion_offset_A_ +
                        m2_bond_angle * (b2_torsion_offset_B_ + m2_bond_angle * b2_torsion_offset_C_);
    b2_bond_angle = b2_bond_angle_A_ + m2_bond_angle * (b2_bond_angle_B_ + m2_bond_angle * b2_bond_angle_C_);
  }

private:

  core::Real b2_torsion_offset_A_;
  core::Real b2_torsion_offset_B_;
  core::Real b2_torsion_offset_C_;
  core::Real b2_bond_angle_A_;
  core::Real b2_bond_angle_B_;
  core::Real b2_bond_angle_C_;

  using BranchCoef1::evaluate;
};

} // branch_angle
} // protocols

#endif